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137506-20-8 | 1,4-Naphthalenedione, 2-[[2-[(2-aminoethyl)dithio]ethyl]amino]-3-chloro-
CAS No: 137506-20-8 Catalog No: AG0013E7 MDL No:
Product Description
Catalog Number:
AG0013E7
Chemical Name:
1,4-Naphthalenedione, 2-[[2-[(2-aminoethyl)dithio]ethyl]amino]-3-chloro-
CAS Number:
137506-20-8
Molecular Formula:
C14H15ClN2O2S2
Molecular Weight:
342.8641
IUPAC Name:
2-[2-(2-aminoethyldisulfanyl)ethylamino]-3-chloronaphthalene-1,4-dione
InChI:
InChI=1S/C14H15ClN2O2S2/c15-11-12(17-6-8-21-20-7-5-16)14(19)10-4-2-1-3-9(10)13(11)18/h1-4,17H,5-8,16H2
InChI Key:
HVDXEEJMCDOGAI-UHFFFAOYSA-N
SMILES:
NCCSSCCNC1=C(Cl)C(=O)c2c(C1=O)cccc2
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.026g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
342.856g/mol
Monoisotopic Mass:
342.026g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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